N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)quinoline-2-carboxamide

• ChemBase编号: 652967
• 分子式: C28H28N2O3S
• 平均质量: 472.59852
• 单一同位素质量: 472.18206377
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C28H28N2O3S/c31-28(27-11-10-23-6-1-2-9-26(23)29-27)30(19-25-8-4-14-32-25)18-22-5-3-7-24(17-22)33-15-12-21-13-16-34-20-21/h1-3,5-7,9-11,13,16-17,20,25H,4,8,12,14-15,18-19H2
• InChIKey: TYMQIHFMGOUAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)quinoline-2-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)quinoline-2-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.593706
• LogD (pH = 7.4): 5.5937104
• Log P: 5.5937104
• 摩尔折射率: 134.283 cm^3
• 极化性: 52.910397 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.47
• LOG S: -6.11
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9